USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 284 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 CYS SG : rot 151:sc= 1.64 USER MOD Set 1.2: A 39 CYS SG : rot -57:sc= 0.167 USER MOD Set 1.3: A 44 HIS : no HE2:sc= -1.07 X(o=0.73,f=0.89) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 158:sc= 0.897 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.433 K(o=0.77,f=-1.3) USER MOD Set 2.3: A 18 CYS SG : rot -52:sc= -0.429 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.358 K(o=0.77,f=-1.3) USER MOD Set 2.5: A 28 CYS SG : rot 180:sc= 0.225 USER MOD Single : A 14 LYS NZ :NH3+ -137:sc= 1.87 (180deg=0.386) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0.338 K(o=0.34,f=-5.6!) USER MOD Single : A 33 LYS NZ :NH3+ 178:sc= 0.893 (180deg=0.889) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00839) USER MOD Single : A 45 GLN : amide:sc= -0.147 K(o=-0.15,f=-1.1) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 13 3.230 -3.757 29.715 1.00 0.00 N ATOM 218 CA VAL A 13 1.835 -3.320 29.898 1.00 0.00 C ATOM 219 C VAL A 13 1.400 -2.512 28.671 1.00 0.00 C ATOM 220 O VAL A 13 2.195 -1.734 28.143 1.00 0.00 O ATOM 221 CB VAL A 13 1.671 -2.528 31.220 1.00 0.00 C ATOM 222 CG1 VAL A 13 2.386 -1.164 31.229 1.00 0.00 C ATOM 223 CG2 VAL A 13 0.191 -2.335 31.576 1.00 0.00 C ATOM 0 HA VAL A 13 1.182 -4.189 29.982 1.00 0.00 H new ATOM 0 HB VAL A 13 2.156 -3.144 31.977 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.222 -0.674 32.189 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.455 -1.312 31.075 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.988 -0.539 30.430 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.111 -1.776 32.508 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.306 -1.783 30.778 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.285 -3.309 31.695 1.00 0.00 H new ATOM 233 N LYS A 14 0.165 -2.712 28.199 1.00 0.00 N ATOM 234 CA LYS A 14 -0.395 -2.051 27.012 1.00 0.00 C ATOM 235 C LYS A 14 -1.773 -1.429 27.294 1.00 0.00 C ATOM 236 O LYS A 14 -2.651 -2.081 27.858 1.00 0.00 O ATOM 237 CB LYS A 14 -0.458 -3.086 25.872 1.00 0.00 C ATOM 238 CG LYS A 14 -0.901 -2.486 24.524 1.00 0.00 C ATOM 239 CD LYS A 14 -1.182 -3.555 23.454 1.00 0.00 C ATOM 240 CE LYS A 14 0.057 -4.068 22.702 1.00 0.00 C ATOM 241 NZ LYS A 14 0.564 -3.088 21.705 1.00 0.00 N ATOM 0 H LYS A 14 -0.491 -3.355 28.643 1.00 0.00 H new ATOM 0 HA LYS A 14 0.249 -1.221 26.721 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.524 -3.544 25.752 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.149 -3.882 26.151 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.799 -1.888 24.677 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.126 -1.811 24.161 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.675 -4.402 23.930 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.884 -3.144 22.728 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.846 -4.293 23.419 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.190 -5.002 22.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.811 -3.584 20.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.172 -2.380 21.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.408 -2.613 22.083 1.00 0.00 H new ATOM 255 N CYS A 15 -1.980 -0.183 26.867 1.00 0.00 N ATOM 256 CA CYS A 15 -3.238 0.561 27.002 1.00 0.00 C ATOM 257 C CYS A 15 -4.403 -0.054 26.215 1.00 0.00 C ATOM 258 O CYS A 15 -4.223 -0.518 25.087 1.00 0.00 O ATOM 259 CB CYS A 15 -2.978 1.986 26.532 1.00 0.00 C ATOM 260 SG CYS A 15 -4.414 3.080 26.456 1.00 0.00 S ATOM 0 H CYS A 15 -1.252 0.358 26.400 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.545 0.529 28.047 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.240 2.436 27.196 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.529 1.942 25.540 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.019 4.318 26.498 1.00 0.00 H new ATOM 265 N PHE A 16 -5.606 -0.036 26.796 1.00 0.00 N ATOM 266 CA PHE A 16 -6.836 -0.495 26.147 1.00 0.00 C ATOM 267 C PHE A 16 -7.491 0.595 25.271 1.00 0.00 C ATOM 268 O PHE A 16 -8.258 0.260 24.367 1.00 0.00 O ATOM 269 CB PHE A 16 -7.839 -0.979 27.211 1.00 0.00 C ATOM 270 CG PHE A 16 -7.411 -2.028 28.231 1.00 0.00 C ATOM 271 CD1 PHE A 16 -6.342 -2.922 28.010 1.00 0.00 C ATOM 272 CD2 PHE A 16 -8.153 -2.128 29.423 1.00 0.00 C ATOM 273 CE1 PHE A 16 -6.012 -3.880 28.988 1.00 0.00 C ATOM 274 CE2 PHE A 16 -7.832 -3.093 30.393 1.00 0.00 C ATOM 275 CZ PHE A 16 -6.756 -3.969 30.176 1.00 0.00 C ATOM 0 H PHE A 16 -5.754 0.304 27.746 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.561 -1.317 25.486 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.173 -0.102 27.766 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.708 -1.373 26.684 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.777 -2.872 27.091 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.980 -1.454 29.594 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.182 -4.551 28.824 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.411 -3.161 31.302 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.501 -4.709 30.920 1.00 0.00 H new ATOM 285 N ASN A 17 -7.206 1.887 25.507 1.00 0.00 N ATOM 286 CA ASN A 17 -7.786 3.001 24.746 1.00 0.00 C ATOM 287 C ASN A 17 -7.085 3.210 23.393 1.00 0.00 C ATOM 288 O ASN A 17 -7.755 3.235 22.359 1.00 0.00 O ATOM 289 CB ASN A 17 -7.764 4.296 25.581 1.00 0.00 C ATOM 290 CG ASN A 17 -8.369 5.484 24.827 1.00 0.00 C ATOM 291 OD1 ASN A 17 -9.414 5.389 24.193 1.00 0.00 O ATOM 292 ND2 ASN A 17 -7.725 6.635 24.850 1.00 0.00 N ATOM 0 H ASN A 17 -6.561 2.187 26.238 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.822 2.740 24.530 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.316 4.138 26.508 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.736 4.530 25.858 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.097 7.438 24.343 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.855 6.722 25.375 1.00 0.00 H new ATOM 299 N CYS A 18 -5.752 3.363 23.382 1.00 0.00 N ATOM 300 CA CYS A 18 -4.978 3.651 22.155 1.00 0.00 C ATOM 301 C CYS A 18 -4.148 2.469 21.624 1.00 0.00 C ATOM 302 O CYS A 18 -3.697 2.505 20.475 1.00 0.00 O ATOM 303 CB CYS A 18 -4.107 4.899 22.348 1.00 0.00 C ATOM 304 SG CYS A 18 -2.600 4.715 23.341 1.00 0.00 S ATOM 0 H CYS A 18 -5.176 3.291 24.221 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.720 3.841 21.379 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.819 5.265 21.363 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.722 5.672 22.808 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.898 4.176 24.486 1.00 0.00 H new ATOM 309 N GLY A 19 -3.984 1.398 22.415 1.00 0.00 N ATOM 310 CA GLY A 19 -3.326 0.150 21.999 1.00 0.00 C ATOM 311 C GLY A 19 -1.800 0.152 22.130 1.00 0.00 C ATOM 312 O GLY A 19 -1.163 -0.784 21.647 1.00 0.00 O ATOM 0 H GLY A 19 -4.311 1.375 23.381 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.726 -0.671 22.594 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.587 -0.053 20.960 1.00 0.00 H new ATOM 316 N LYS A 20 -1.202 1.174 22.750 1.00 0.00 N ATOM 317 CA LYS A 20 0.257 1.340 22.866 1.00 0.00 C ATOM 318 C LYS A 20 0.815 0.974 24.258 1.00 0.00 C ATOM 319 O LYS A 20 0.130 1.073 25.280 1.00 0.00 O ATOM 320 CB LYS A 20 0.629 2.783 22.481 1.00 0.00 C ATOM 321 CG LYS A 20 0.395 3.061 20.987 1.00 0.00 C ATOM 322 CD LYS A 20 0.789 4.484 20.567 1.00 0.00 C ATOM 323 CE LYS A 20 -0.129 5.538 21.202 1.00 0.00 C ATOM 324 NZ LYS A 20 0.201 6.911 20.743 1.00 0.00 N ATOM 0 H LYS A 20 -1.726 1.927 23.196 1.00 0.00 H new ATOM 0 HA LYS A 20 0.722 0.634 22.178 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.039 3.480 23.076 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.676 2.964 22.723 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.966 2.344 20.397 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.658 2.899 20.755 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.821 4.677 20.859 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.744 4.569 19.481 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.166 5.312 20.954 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.042 5.488 22.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.442 7.592 21.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.183 7.137 21.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.094 6.967 19.710 1.00 0.00 H new ATOM 338 N GLU A 21 2.069 0.528 24.283 1.00 0.00 N ATOM 339 CA GLU A 21 2.825 0.103 25.458 1.00 0.00 C ATOM 340 C GLU A 21 3.205 1.213 26.451 1.00 0.00 C ATOM 341 O GLU A 21 3.101 2.412 26.178 1.00 0.00 O ATOM 342 CB GLU A 21 4.077 -0.629 24.975 1.00 0.00 C ATOM 343 CG GLU A 21 3.644 -1.942 24.326 1.00 0.00 C ATOM 344 CD GLU A 21 3.607 -1.867 22.797 1.00 0.00 C ATOM 345 OE1 GLU A 21 2.614 -1.315 22.269 1.00 0.00 O ATOM 346 OE2 GLU A 21 4.541 -2.364 22.128 1.00 0.00 O ATOM 0 H GLU A 21 2.619 0.449 23.428 1.00 0.00 H new ATOM 0 HA GLU A 21 2.161 -0.543 26.032 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.624 -0.014 24.260 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.750 -0.822 25.810 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.328 -2.734 24.629 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.656 -2.215 24.695 1.00 0.00 H new ATOM 353 N GLY A 22 3.683 0.771 27.619 1.00 0.00 N ATOM 354 CA GLY A 22 4.337 1.594 28.646 1.00 0.00 C ATOM 355 C GLY A 22 3.397 2.371 29.568 1.00 0.00 C ATOM 356 O GLY A 22 3.874 3.155 30.387 1.00 0.00 O ATOM 0 H GLY A 22 3.623 -0.211 27.887 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.965 0.947 29.259 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.999 2.304 28.150 1.00 0.00 H new ATOM 360 N HIS A 23 2.084 2.175 29.448 1.00 0.00 N ATOM 361 CA HIS A 23 1.057 2.936 30.158 1.00 0.00 C ATOM 362 C HIS A 23 -0.309 2.207 30.169 1.00 0.00 C ATOM 363 O HIS A 23 -0.481 1.160 29.538 1.00 0.00 O ATOM 364 CB HIS A 23 0.985 4.348 29.538 1.00 0.00 C ATOM 365 CG HIS A 23 0.266 4.424 28.225 1.00 0.00 C ATOM 366 ND1 HIS A 23 0.810 4.191 26.987 1.00 0.00 N ATOM 367 CD2 HIS A 23 -1.052 4.740 28.040 1.00 0.00 C ATOM 368 CE1 HIS A 23 -0.160 4.371 26.074 1.00 0.00 C ATOM 369 NE2 HIS A 23 -1.313 4.718 26.668 1.00 0.00 N ATOM 0 H HIS A 23 1.694 1.460 28.835 1.00 0.00 H new ATOM 0 HA HIS A 23 1.328 3.028 31.210 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.492 5.015 30.245 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.000 4.722 29.402 1.00 0.00 H new ATOM 0 HD1 HIS A 23 1.777 3.928 26.794 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.766 4.967 28.818 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.030 4.253 25.008 1.00 0.00 H new ATOM 377 N ILE A 24 -1.286 2.784 30.877 1.00 0.00 N ATOM 378 CA ILE A 24 -2.681 2.318 30.958 1.00 0.00 C ATOM 379 C ILE A 24 -3.640 3.482 30.685 1.00 0.00 C ATOM 380 O ILE A 24 -3.265 4.641 30.858 1.00 0.00 O ATOM 381 CB ILE A 24 -2.971 1.665 32.334 1.00 0.00 C ATOM 382 CG1 ILE A 24 -2.787 2.637 33.524 1.00 0.00 C ATOM 383 CG2 ILE A 24 -2.109 0.402 32.514 1.00 0.00 C ATOM 384 CD1 ILE A 24 -3.319 2.082 34.851 1.00 0.00 C ATOM 0 H ILE A 24 -1.123 3.623 31.433 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.838 1.555 30.195 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.025 1.386 32.336 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.728 2.868 33.634 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.297 3.574 33.300 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.321 -0.048 33.484 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.341 -0.312 31.724 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.054 0.671 32.462 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.158 2.814 35.642 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.385 1.877 34.758 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.792 1.160 35.097 1.00 0.00 H new ATOM 396 N ALA A 25 -4.893 3.213 30.315 1.00 0.00 N ATOM 397 CA ALA A 25 -5.847 4.262 29.940 1.00 0.00 C ATOM 398 C ALA A 25 -6.074 5.335 31.030 1.00 0.00 C ATOM 399 O ALA A 25 -6.395 6.483 30.715 1.00 0.00 O ATOM 400 CB ALA A 25 -7.164 3.587 29.540 1.00 0.00 C ATOM 0 H ALA A 25 -5.275 2.268 30.266 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.421 4.815 29.102 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.891 4.348 29.256 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.989 2.920 28.696 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.549 3.013 30.383 1.00 0.00 H new ATOM 406 N LYS A 26 -5.857 4.993 32.308 1.00 0.00 N ATOM 407 CA LYS A 26 -5.928 5.914 33.451 1.00 0.00 C ATOM 408 C LYS A 26 -4.888 7.049 33.392 1.00 0.00 C ATOM 409 O LYS A 26 -5.214 8.192 33.715 1.00 0.00 O ATOM 410 CB LYS A 26 -5.803 5.078 34.740 1.00 0.00 C ATOM 411 CG LYS A 26 -6.254 5.848 35.990 1.00 0.00 C ATOM 412 CD LYS A 26 -6.230 4.934 37.225 1.00 0.00 C ATOM 413 CE LYS A 26 -6.821 5.609 38.472 1.00 0.00 C ATOM 414 NZ LYS A 26 -5.973 6.720 38.984 1.00 0.00 N ATOM 0 H LYS A 26 -5.620 4.040 32.583 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.888 6.430 33.427 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.401 4.172 34.640 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.767 4.764 34.866 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.600 6.705 36.152 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.260 6.239 35.840 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.790 4.024 37.010 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.202 4.635 37.431 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.813 5.995 38.235 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.948 4.864 39.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.420 7.138 39.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.034 6.352 39.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.872 7.447 38.248 1.00 0.00 H new ATOM 428 N ASN A 27 -3.659 6.748 32.953 1.00 0.00 N ATOM 429 CA ASN A 27 -2.556 7.707 32.794 1.00 0.00 C ATOM 430 C ASN A 27 -2.192 8.011 31.319 1.00 0.00 C ATOM 431 O ASN A 27 -1.304 8.824 31.054 1.00 0.00 O ATOM 432 CB ASN A 27 -1.370 7.260 33.670 1.00 0.00 C ATOM 433 CG ASN A 27 -0.781 5.885 33.362 1.00 0.00 C ATOM 434 OD1 ASN A 27 -0.809 5.390 32.246 1.00 0.00 O ATOM 435 ND2 ASN A 27 -0.229 5.214 34.357 1.00 0.00 N ATOM 0 H ASN A 27 -3.395 5.798 32.690 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.888 8.681 33.153 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.576 8.001 33.575 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.692 7.269 34.711 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.169 4.290 34.190 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.201 5.620 35.292 1.00 0.00 H new ATOM 442 N CYS A 28 -2.914 7.422 30.357 1.00 0.00 N ATOM 443 CA CYS A 28 -2.873 7.742 28.921 1.00 0.00 C ATOM 444 C CYS A 28 -3.080 9.236 28.624 1.00 0.00 C ATOM 445 O CYS A 28 -3.756 9.949 29.376 1.00 0.00 O ATOM 446 CB CYS A 28 -3.946 6.920 28.201 1.00 0.00 C ATOM 447 SG CYS A 28 -3.999 7.141 26.402 1.00 0.00 S ATOM 0 H CYS A 28 -3.574 6.674 30.567 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.876 7.490 28.560 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.781 5.865 28.418 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.921 7.181 28.613 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.940 6.397 25.901 1.00 0.00 H new ATOM 452 N ARG A 29 -2.476 9.719 27.530 1.00 0.00 N ATOM 453 CA ARG A 29 -2.571 11.102 27.030 1.00 0.00 C ATOM 454 C ARG A 29 -3.321 11.215 25.683 1.00 0.00 C ATOM 455 O ARG A 29 -3.511 12.330 25.189 1.00 0.00 O ATOM 456 CB ARG A 29 -1.151 11.697 26.903 1.00 0.00 C ATOM 457 CG ARG A 29 -0.294 11.715 28.187 1.00 0.00 C ATOM 458 CD ARG A 29 -0.781 12.661 29.297 1.00 0.00 C ATOM 459 NE ARG A 29 -1.971 12.140 29.989 1.00 0.00 N ATOM 460 CZ ARG A 29 -2.583 12.646 31.049 1.00 0.00 C ATOM 461 NH1 ARG A 29 -2.152 13.727 31.667 1.00 0.00 N ATOM 462 NH2 ARG A 29 -3.663 12.042 31.491 1.00 0.00 N ATOM 0 H ARG A 29 -1.882 9.134 26.943 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.158 11.668 27.754 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.612 11.134 26.141 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.241 12.720 26.539 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.253 10.703 28.589 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.725 11.993 27.918 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.020 12.813 30.020 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.011 13.636 28.867 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.373 11.285 29.605 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.317 14.207 31.332 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.654 14.084 32.480 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.009 11.206 31.020 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.155 12.409 32.305 1.00 0.00 H new ATOM 476 N ALA A 30 -3.750 10.102 25.075 1.00 0.00 N ATOM 477 CA ALA A 30 -4.539 10.095 23.837 1.00 0.00 C ATOM 478 C ALA A 30 -6.024 10.443 24.110 1.00 0.00 C ATOM 479 O ALA A 30 -6.489 10.258 25.243 1.00 0.00 O ATOM 480 CB ALA A 30 -4.386 8.711 23.182 1.00 0.00 C ATOM 0 H ALA A 30 -3.556 9.167 25.435 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.171 10.863 23.157 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.964 8.680 22.258 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.335 8.528 22.959 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.751 7.943 23.864 1.00 0.00 H new ATOM 486 N PRO A 31 -6.790 10.914 23.102 1.00 0.00 N ATOM 487 CA PRO A 31 -8.225 11.141 23.240 1.00 0.00 C ATOM 488 C PRO A 31 -8.962 9.816 23.476 1.00 0.00 C ATOM 489 O PRO A 31 -8.609 8.781 22.906 1.00 0.00 O ATOM 490 CB PRO A 31 -8.670 11.838 21.951 1.00 0.00 C ATOM 491 CG PRO A 31 -7.637 11.379 20.924 1.00 0.00 C ATOM 492 CD PRO A 31 -6.357 11.260 21.753 1.00 0.00 C ATOM 0 HA PRO A 31 -8.459 11.763 24.104 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.680 11.544 21.664 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.672 12.922 22.061 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.914 10.427 20.470 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.527 12.099 20.113 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.697 10.494 21.346 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.800 12.197 21.749 1.00 0.00 H new ATOM 500 N ARG A 32 -9.984 9.854 24.336 1.00 0.00 N ATOM 501 CA ARG A 32 -10.768 8.682 24.741 1.00 0.00 C ATOM 502 C ARG A 32 -12.019 8.502 23.872 1.00 0.00 C ATOM 503 O ARG A 32 -12.675 9.466 23.467 1.00 0.00 O ATOM 504 CB ARG A 32 -11.096 8.752 26.237 1.00 0.00 C ATOM 505 CG ARG A 32 -9.843 8.760 27.133 1.00 0.00 C ATOM 506 CD ARG A 32 -10.227 8.848 28.615 1.00 0.00 C ATOM 507 NE ARG A 32 -9.058 8.641 29.489 1.00 0.00 N ATOM 508 CZ ARG A 32 -8.909 9.116 30.721 1.00 0.00 C ATOM 509 NH1 ARG A 32 -9.865 9.779 31.337 1.00 0.00 N ATOM 510 NH2 ARG A 32 -7.780 8.908 31.362 1.00 0.00 N ATOM 0 H ARG A 32 -10.296 10.718 24.780 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.161 7.791 24.578 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.680 9.651 26.433 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.721 7.901 26.506 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.261 7.855 26.958 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.207 9.605 26.868 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.668 9.823 28.820 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.988 8.100 28.840 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.293 8.081 29.113 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.756 9.943 30.868 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.715 10.129 32.283 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.027 8.386 30.913 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.657 9.269 32.308 1.00 0.00 H new ATOM 524 N LYS A 33 -12.331 7.237 23.581 1.00 0.00 N ATOM 525 CA LYS A 33 -13.442 6.798 22.719 1.00 0.00 C ATOM 526 C LYS A 33 -14.845 7.197 23.234 1.00 0.00 C ATOM 527 O LYS A 33 -15.027 7.593 24.383 1.00 0.00 O ATOM 528 CB LYS A 33 -13.314 5.270 22.524 1.00 0.00 C ATOM 529 CG LYS A 33 -12.130 4.919 21.607 1.00 0.00 C ATOM 530 CD LYS A 33 -11.926 3.402 21.477 1.00 0.00 C ATOM 531 CE LYS A 33 -11.054 3.026 20.267 1.00 0.00 C ATOM 532 NZ LYS A 33 -9.697 3.633 20.313 1.00 0.00 N ATOM 0 H LYS A 33 -11.796 6.453 23.954 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.358 7.319 21.765 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -13.182 4.788 23.493 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -14.237 4.878 22.096 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -12.299 5.347 20.619 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.221 5.374 22.000 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.462 3.022 22.387 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.897 2.915 21.387 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.959 1.941 20.219 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.556 3.343 19.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.147 3.316 19.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.780 4.670 20.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.214 3.339 21.186 1.00 0.00 H new ATOM 546 N LYS A 34 -15.867 7.035 22.385 1.00 0.00 N ATOM 547 CA LYS A 34 -17.294 7.217 22.729 1.00 0.00 C ATOM 548 C LYS A 34 -17.952 5.907 23.241 1.00 0.00 C ATOM 549 O LYS A 34 -19.169 5.715 23.154 1.00 0.00 O ATOM 550 CB LYS A 34 -18.024 7.845 21.516 1.00 0.00 C ATOM 551 CG LYS A 34 -17.856 9.370 21.372 1.00 0.00 C ATOM 552 CD LYS A 34 -16.422 9.856 21.113 1.00 0.00 C ATOM 553 CE LYS A 34 -16.424 11.363 20.822 1.00 0.00 C ATOM 554 NZ LYS A 34 -15.051 11.883 20.591 1.00 0.00 N ATOM 0 H LYS A 34 -15.727 6.766 21.411 1.00 0.00 H new ATOM 0 HA LYS A 34 -17.379 7.905 23.570 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -17.661 7.367 20.606 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -19.087 7.618 21.594 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -18.490 9.712 20.554 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -18.224 9.846 22.281 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -15.796 9.645 21.980 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -15.992 9.315 20.270 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -17.040 11.563 19.946 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -16.878 11.894 21.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -15.094 12.904 20.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -14.469 11.715 21.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -14.627 11.394 19.777 1.00 0.00 H new ATOM 568 N GLY A 35 -17.139 4.978 23.754 1.00 0.00 N ATOM 569 CA GLY A 35 -17.550 3.639 24.185 1.00 0.00 C ATOM 570 C GLY A 35 -16.492 2.873 24.974 1.00 0.00 C ATOM 571 O GLY A 35 -15.374 3.345 25.187 1.00 0.00 O ATOM 0 H GLY A 35 -16.141 5.144 23.885 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.447 3.728 24.797 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -17.821 3.056 23.305 1.00 0.00 H new ATOM 575 N CYS A 36 -16.878 1.671 25.389 1.00 0.00 N ATOM 576 CA CYS A 36 -16.106 0.727 26.197 1.00 0.00 C ATOM 577 C CYS A 36 -14.802 0.287 25.531 1.00 0.00 C ATOM 578 O CYS A 36 -14.784 -0.068 24.349 1.00 0.00 O ATOM 579 CB CYS A 36 -16.994 -0.486 26.443 1.00 0.00 C ATOM 580 SG CYS A 36 -16.298 -1.822 27.449 1.00 0.00 S ATOM 0 H CYS A 36 -17.800 1.304 25.155 1.00 0.00 H new ATOM 0 HA CYS A 36 -15.816 1.220 27.125 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -17.911 -0.143 26.922 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -17.276 -0.902 25.476 1.00 0.00 H new ATOM 0 HG CYS A 36 -17.257 -2.441 28.072 1.00 0.00 H new ATOM 585 N TRP A 37 -13.709 0.257 26.294 1.00 0.00 N ATOM 586 CA TRP A 37 -12.429 -0.289 25.837 1.00 0.00 C ATOM 587 C TRP A 37 -12.346 -1.825 25.940 1.00 0.00 C ATOM 588 O TRP A 37 -11.477 -2.429 25.310 1.00 0.00 O ATOM 589 CB TRP A 37 -11.297 0.349 26.649 1.00 0.00 C ATOM 590 CG TRP A 37 -11.219 1.841 26.649 1.00 0.00 C ATOM 591 CD1 TRP A 37 -11.346 2.642 25.567 1.00 0.00 C ATOM 592 CD2 TRP A 37 -10.983 2.734 27.781 1.00 0.00 C ATOM 593 NE1 TRP A 37 -11.194 3.959 25.946 1.00 0.00 N ATOM 594 CE2 TRP A 37 -10.972 4.074 27.297 1.00 0.00 C ATOM 595 CE3 TRP A 37 -10.794 2.555 29.167 1.00 0.00 C ATOM 596 CZ2 TRP A 37 -10.787 5.173 28.141 1.00 0.00 C ATOM 597 CZ3 TRP A 37 -10.640 3.655 30.032 1.00 0.00 C ATOM 598 CH2 TRP A 37 -10.647 4.965 29.520 1.00 0.00 C ATOM 0 H TRP A 37 -13.686 0.612 27.250 1.00 0.00 H new ATOM 0 HA TRP A 37 -12.334 -0.048 24.778 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -11.391 0.015 27.682 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -10.350 -0.040 26.274 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -11.537 2.302 24.560 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -11.241 4.750 25.303 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -10.767 1.555 29.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -10.752 6.173 27.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.516 3.492 31.092 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.545 5.808 30.187 1.00 0.00 H new ATOM 609 N LYS A 38 -13.217 -2.462 26.737 1.00 0.00 N ATOM 610 CA LYS A 38 -13.115 -3.887 27.090 1.00 0.00 C ATOM 611 C LYS A 38 -14.028 -4.806 26.250 1.00 0.00 C ATOM 612 O LYS A 38 -13.661 -5.961 26.020 1.00 0.00 O ATOM 613 CB LYS A 38 -13.317 -4.011 28.615 1.00 0.00 C ATOM 614 CG LYS A 38 -12.781 -5.308 29.243 1.00 0.00 C ATOM 615 CD LYS A 38 -11.245 -5.387 29.216 1.00 0.00 C ATOM 616 CE LYS A 38 -10.757 -6.630 29.973 1.00 0.00 C ATOM 617 NZ LYS A 38 -9.273 -6.729 29.960 1.00 0.00 N ATOM 0 H LYS A 38 -14.021 -1.998 27.159 1.00 0.00 H new ATOM 0 HA LYS A 38 -12.121 -4.254 26.834 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.832 -3.164 29.100 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.383 -3.935 28.832 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -13.127 -5.378 30.274 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -13.195 -6.164 28.709 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -10.895 -5.422 28.184 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -10.821 -4.490 29.667 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.111 -6.592 31.003 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.186 -7.524 29.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -8.977 -7.580 30.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -8.938 -6.790 28.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.865 -5.887 30.413 1.00 0.00 H new ATOM 631 N CYS A 39 -15.156 -4.304 25.724 1.00 0.00 N ATOM 632 CA CYS A 39 -15.984 -5.012 24.713 1.00 0.00 C ATOM 633 C CYS A 39 -16.203 -4.248 23.393 1.00 0.00 C ATOM 634 O CYS A 39 -16.549 -4.867 22.382 1.00 0.00 O ATOM 635 CB CYS A 39 -17.338 -5.440 25.294 1.00 0.00 C ATOM 636 SG CYS A 39 -18.636 -4.173 25.348 1.00 0.00 S ATOM 0 H CYS A 39 -15.529 -3.391 25.984 1.00 0.00 H new ATOM 0 HA CYS A 39 -15.392 -5.890 24.457 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -17.708 -6.282 24.710 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -17.174 -5.803 26.309 1.00 0.00 H new ATOM 0 HG CYS A 39 -18.218 -3.152 26.036 1.00 0.00 H new ATOM 641 N GLY A 40 -15.968 -2.927 23.366 1.00 0.00 N ATOM 642 CA GLY A 40 -16.059 -2.078 22.166 1.00 0.00 C ATOM 643 C GLY A 40 -17.408 -1.377 21.957 1.00 0.00 C ATOM 644 O GLY A 40 -17.508 -0.523 21.076 1.00 0.00 O ATOM 0 H GLY A 40 -15.702 -2.405 24.201 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.279 -1.319 22.219 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.848 -2.692 21.290 1.00 0.00 H new ATOM 648 N LYS A 41 -18.446 -1.712 22.731 1.00 0.00 N ATOM 649 CA LYS A 41 -19.797 -1.140 22.581 1.00 0.00 C ATOM 650 C LYS A 41 -19.904 0.301 23.130 1.00 0.00 C ATOM 651 O LYS A 41 -19.149 0.704 24.016 1.00 0.00 O ATOM 652 CB LYS A 41 -20.827 -2.076 23.236 1.00 0.00 C ATOM 653 CG LYS A 41 -20.905 -3.438 22.528 1.00 0.00 C ATOM 654 CD LYS A 41 -21.882 -4.382 23.242 1.00 0.00 C ATOM 655 CE LYS A 41 -21.975 -5.735 22.523 1.00 0.00 C ATOM 656 NZ LYS A 41 -20.735 -6.540 22.672 1.00 0.00 N ATOM 0 H LYS A 41 -18.376 -2.393 23.487 1.00 0.00 H new ATOM 0 HA LYS A 41 -20.011 -1.063 21.515 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.564 -2.227 24.283 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -21.809 -1.602 23.219 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -21.223 -3.296 21.495 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -19.914 -3.892 22.497 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -21.556 -4.536 24.271 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -22.869 -3.922 23.286 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -22.820 -6.297 22.920 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -22.172 -5.568 21.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -20.864 -7.464 22.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -19.940 -6.040 22.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -20.531 -6.680 23.682 1.00 0.00 H new ATOM 670 N GLU A 42 -20.831 1.092 22.587 1.00 0.00 N ATOM 671 CA GLU A 42 -20.939 2.534 22.851 1.00 0.00 C ATOM 672 C GLU A 42 -21.485 2.893 24.249 1.00 0.00 C ATOM 673 O GLU A 42 -22.116 2.082 24.933 1.00 0.00 O ATOM 674 CB GLU A 42 -21.758 3.214 21.736 1.00 0.00 C ATOM 675 CG GLU A 42 -23.239 2.810 21.704 1.00 0.00 C ATOM 676 CD GLU A 42 -23.971 3.497 20.541 1.00 0.00 C ATOM 677 OE1 GLU A 42 -24.010 2.928 19.425 1.00 0.00 O ATOM 678 OE2 GLU A 42 -24.517 4.609 20.735 1.00 0.00 O ATOM 0 H GLU A 42 -21.541 0.746 21.941 1.00 0.00 H new ATOM 0 HA GLU A 42 -19.920 2.920 22.847 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -21.691 4.295 21.860 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -21.307 2.975 20.773 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -23.323 1.728 21.603 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -23.714 3.079 22.647 1.00 0.00 H new ATOM 685 N GLY A 43 -21.255 4.147 24.659 1.00 0.00 N ATOM 686 CA GLY A 43 -21.862 4.790 25.831 1.00 0.00 C ATOM 687 C GLY A 43 -21.228 4.437 27.176 1.00 0.00 C ATOM 688 O GLY A 43 -20.808 5.333 27.909 1.00 0.00 O ATOM 0 H GLY A 43 -20.615 4.767 24.163 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -21.812 5.871 25.698 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -22.918 4.522 25.865 1.00 0.00 H new ATOM 692 N HIS A 44 -21.200 3.153 27.534 1.00 0.00 N ATOM 693 CA HIS A 44 -20.822 2.702 28.875 1.00 0.00 C ATOM 694 C HIS A 44 -19.291 2.671 29.133 1.00 0.00 C ATOM 695 O HIS A 44 -18.476 2.646 28.206 1.00 0.00 O ATOM 696 CB HIS A 44 -21.534 1.365 29.164 1.00 0.00 C ATOM 697 CG HIS A 44 -21.062 0.180 28.371 1.00 0.00 C ATOM 698 ND1 HIS A 44 -21.759 -0.485 27.393 1.00 0.00 N ATOM 699 CD2 HIS A 44 -19.912 -0.521 28.584 1.00 0.00 C ATOM 700 CE1 HIS A 44 -21.036 -1.560 27.024 1.00 0.00 C ATOM 701 NE2 HIS A 44 -19.886 -1.619 27.714 1.00 0.00 N ATOM 0 H HIS A 44 -21.440 2.392 26.899 1.00 0.00 H new ATOM 0 HA HIS A 44 -21.163 3.445 29.596 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -21.418 1.137 30.224 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -22.600 1.498 28.981 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -22.665 -0.213 27.012 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -19.147 -0.271 29.305 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -21.340 -2.277 26.275 1.00 0.00 H new ATOM 709 N GLN A 45 -18.905 2.657 30.415 1.00 0.00 N ATOM 710 CA GLN A 45 -17.522 2.471 30.871 1.00 0.00 C ATOM 711 C GLN A 45 -17.265 0.999 31.211 1.00 0.00 C ATOM 712 O GLN A 45 -18.164 0.292 31.671 1.00 0.00 O ATOM 713 CB GLN A 45 -17.246 3.335 32.115 1.00 0.00 C ATOM 714 CG GLN A 45 -17.227 4.843 31.808 1.00 0.00 C ATOM 715 CD GLN A 45 -16.795 5.700 33.005 1.00 0.00 C ATOM 716 OE1 GLN A 45 -16.694 5.254 34.144 1.00 0.00 O ATOM 717 NE2 GLN A 45 -16.519 6.973 32.805 1.00 0.00 N ATOM 0 H GLN A 45 -19.564 2.778 31.184 1.00 0.00 H new ATOM 0 HA GLN A 45 -16.855 2.777 30.065 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -18.008 3.133 32.867 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.288 3.046 32.546 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -16.550 5.029 30.974 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -18.221 5.154 31.487 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -16.595 7.370 31.869 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.230 7.561 33.587 1.00 0.00 H new ATOM 726 N MET A 46 -16.026 0.531 31.041 1.00 0.00 N ATOM 727 CA MET A 46 -15.689 -0.887 31.209 1.00 0.00 C ATOM 728 C MET A 46 -15.852 -1.444 32.640 1.00 0.00 C ATOM 729 O MET A 46 -15.930 -2.661 32.801 1.00 0.00 O ATOM 730 CB MET A 46 -14.308 -1.172 30.610 1.00 0.00 C ATOM 731 CG MET A 46 -13.154 -0.393 31.240 1.00 0.00 C ATOM 732 SD MET A 46 -11.530 -0.998 30.720 1.00 0.00 S ATOM 733 CE MET A 46 -10.473 -0.059 31.850 1.00 0.00 C ATOM 0 H MET A 46 -15.232 1.118 30.785 1.00 0.00 H new ATOM 0 HA MET A 46 -16.441 -1.444 30.650 1.00 0.00 H new ATOM 0 HB2 MET A 46 -14.101 -2.238 30.705 1.00 0.00 H new ATOM 0 HB3 MET A 46 -14.338 -0.947 29.544 1.00 0.00 H new ATOM 0 HG2 MET A 46 -13.246 0.660 30.975 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.229 -0.456 32.326 1.00 0.00 H new ATOM 0 HE1 MET A 46 -9.429 -0.312 31.666 1.00 0.00 H new ATOM 0 HE2 MET A 46 -10.623 1.008 31.686 1.00 0.00 H new ATOM 0 HE3 MET A 46 -10.730 -0.307 32.880 1.00 0.00 H new ATOM 743 N LYS A 47 -15.960 -0.600 33.676 1.00 0.00 N ATOM 744 CA LYS A 47 -16.347 -1.031 35.036 1.00 0.00 C ATOM 745 C LYS A 47 -17.869 -1.192 35.241 1.00 0.00 C ATOM 746 O LYS A 47 -18.289 -1.941 36.125 1.00 0.00 O ATOM 747 CB LYS A 47 -15.758 -0.098 36.110 1.00 0.00 C ATOM 748 CG LYS A 47 -16.033 1.397 35.894 1.00 0.00 C ATOM 749 CD LYS A 47 -15.693 2.223 37.140 1.00 0.00 C ATOM 750 CE LYS A 47 -15.998 3.704 36.888 1.00 0.00 C ATOM 751 NZ LYS A 47 -15.449 4.578 37.960 1.00 0.00 N ATOM 0 H LYS A 47 -15.783 0.402 33.599 1.00 0.00 H new ATOM 0 HA LYS A 47 -15.918 -2.027 35.149 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -16.158 -0.389 37.081 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -14.680 -0.251 36.151 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -15.447 1.756 35.048 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -17.083 1.540 35.638 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -16.270 1.865 37.992 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -14.640 2.098 37.393 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -15.578 4.002 35.927 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -17.077 3.846 36.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -15.678 5.571 37.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -15.868 4.312 38.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.416 4.463 38.007 1.00 0.00 H new ATOM 765 N ASP A 48 -18.699 -0.516 34.438 1.00 0.00 N ATOM 766 CA ASP A 48 -20.153 -0.738 34.389 1.00 0.00 C ATOM 767 C ASP A 48 -20.490 -1.966 33.518 1.00 0.00 C ATOM 768 O ASP A 48 -21.465 -2.675 33.772 1.00 0.00 O ATOM 769 CB ASP A 48 -20.834 0.530 33.854 1.00 0.00 C ATOM 770 CG ASP A 48 -22.368 0.420 33.879 1.00 0.00 C ATOM 771 OD1 ASP A 48 -22.951 0.408 34.990 1.00 0.00 O ATOM 772 OD2 ASP A 48 -22.984 0.374 32.789 1.00 0.00 O ATOM 0 H ASP A 48 -18.379 0.209 33.796 1.00 0.00 H new ATOM 0 HA ASP A 48 -20.525 -0.944 35.393 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -20.523 1.387 34.451 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -20.501 0.716 32.833 1.00 0.00 H new ATOM 777 N CYS A 49 -19.640 -2.243 32.526 1.00 0.00 N ATOM 778 CA CYS A 49 -19.663 -3.447 31.694 1.00 0.00 C ATOM 779 C CYS A 49 -19.442 -4.755 32.474 1.00 0.00 C ATOM 780 O CYS A 49 -18.705 -4.790 33.467 1.00 0.00 O ATOM 781 CB CYS A 49 -18.580 -3.309 30.632 1.00 0.00 C ATOM 782 SG CYS A 49 -18.623 -4.592 29.372 1.00 0.00 S ATOM 0 H CYS A 49 -18.885 -1.607 32.270 1.00 0.00 H new ATOM 0 HA CYS A 49 -20.661 -3.519 31.261 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -18.680 -2.337 30.150 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -17.605 -3.324 31.118 1.00 0.00 H new ATOM 0 HG CYS A 49 -17.668 -4.389 28.514 1.00 0.00 H new